3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one

C28H38N6O2 — CID 155272674

About 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one

3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 155272674) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
• PubChem CID: 155272674
• Molecular Formula: C28H38N6O2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.31
• IUPAC Name: 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
• SMILES: CCC(CC)CN1CCC[C@H](n2c(=O)[nH]c3cc(-c4cc(OC)c5ncnn5c4)c(C(C)C)cc32)C1
• InChI: InChI=1S/C28H38N6O2/c1-6-19(7-2)14-32-10-8-9-21(16-32)34-25-13-22(18(3)4)23(12-24(25)31-28(34)35)20-11-26(36-5)27-29-17-30-33(27)15-20/h11-13,15,17-19,21H,6-10,14,16H2,1-5H3,(H,31,35)/t21-/m0/s1
• InChIKey: XJPWGFPKJAWRCE-NRFANRHFSA-N
• XLogP: 5.24
• TPSA: 80.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?

The IUPAC name of 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one (CID 155272674) is 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?

The canonical SMILES for 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one is CCC(CC)CN1CCC[C@H](n2c(=O)[nH]c3cc(-c4cc(OC)c5ncnn5c4)c(C(C)C)cc32)C1.

What is the InChIKey of 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?

The InChIKey is XJPWGFPKJAWRCE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-6-19(7-2)14-32-10-8-9-21(16-32)34-25-13-22(18(3)4)23(12-24(25)31-28(34)35)20-11-26(36-5)27-29-17-30-33(27)15-20/h11-13,15,17-19,21H,6-10,14,16H2,1-5H3,(H,31,35)/t21-/m0/s1.

What are the key properties of 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?

3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 490.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 155272674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).